============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 23 0.900 1.512 13.267 -19.066 -99.200 -91.000 TYR 24 0.840 3.025 5.525 -18.826 -99.200 -91.000 PHE 28 1.000 -1.627 14.697 -16.249 -99.200 -91.000 TRP 29 1.040 -2.667 7.661 -11.380 -99.200 -91.000 TRP6 29 1.020 -2.119 7.373 -13.656 -99.200 -91.000 HIS 30 0.900 -2.035 14.116 -5.871 -99.200 -91.000 PHE 34 1.000 2.943 5.498 -11.281 -99.200 -91.000 HIS 41 0.900 7.030 -0.616 -3.632 -99.200 -91.000 PHE 48 1.000 5.824 3.784 -15.472 -99.200 -91.000 PHE 73 1.000 -10.254 -15.662 -26.426 -99.200 -91.000 TYR 85 0.840 -21.868 -22.823 -17.238 -99.200 -91.000 TRP 90 1.040 -17.702 -17.090 -20.526 -99.200 -91.000 TRP6 90 1.020 -17.533 -16.836 -22.865 -99.200 -91.000 HIS 91 0.900 -13.458 -9.710 -18.326 -99.200 -91.000 PHE 95 1.000 -22.682 -16.305 -18.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cupA18 GLY 1 HA2 -0.01 -0.07 0.18 -0.51 4.01 3.61 2cupA18 GLY 1 HA3 -0.01 -0.00 0.07 -0.51 4.01 3.57 2cupA18 SER 2 H -0.01 0.11 0.04 -0.55 8.46 8.05 2cupA18 SER 2 HA -0.01 0.05 0.46 -0.75 4.49 4.23 2cupA18 SER 2 HB2 -0.01 0.01 0.17 -0.04 3.95 4.07 2cupA18 SER 2 HB3 -0.01 -0.05 -0.00 -0.04 3.93 3.82 2cupA18 SER 3 H -0.02 0.29 0.20 -0.55 8.46 8.38 2cupA18 SER 3 HA -0.03 0.18 0.77 -0.75 4.49 4.65 2cupA18 SER 3 HB2 -0.02 0.05 -0.02 -0.04 3.95 3.92 2cupA18 SER 3 HB3 -0.02 -0.02 0.21 -0.04 3.93 4.06 2cupA18 GLY 4 H -0.05 0.32 -0.11 -0.55 8.43 8.05 2cupA18 GLY 4 HA2 -0.06 0.21 0.86 -0.51 4.01 4.50 2cupA18 GLY 4 HA3 -0.07 -0.10 0.18 -0.51 4.01 3.51 2cupA18 SER 5 H -0.11 0.06 0.12 -0.55 8.46 7.98 2cupA18 SER 5 HA -0.12 0.17 0.48 -0.75 4.49 4.27 2cupA18 SER 5 HB2 -0.12 0.00 0.13 -0.04 3.95 3.92 2cupA18 SER 5 HB3 -0.20 -0.07 0.10 -0.04 3.93 3.72 2cupA18 SER 6 H -0.29 -0.15 0.05 -0.55 8.46 7.53 2cupA18 SER 6 HA -0.61 0.30 0.87 -0.75 4.49 4.29 2cupA18 SER 6 HB2 -2.22 0.09 -0.10 -0.04 3.95 1.68 2cupA18 SER 6 HB3 -1.40 0.03 -0.11 -0.04 3.93 2.41 2cupA18 GLY 7 H -0.27 -0.18 0.11 -0.55 8.43 7.54 2cupA18 GLY 7 HA2 -0.12 -0.12 0.41 -0.51 4.01 3.68 2cupA18 GLY 7 HA3 -0.10 0.18 0.22 -0.51 4.01 3.80 2cupA18 CYS 8 H -0.05 0.61 0.18 -0.55 8.50 8.70 2cupA18 CYS 8 HA -0.18 0.46 0.94 -0.75 4.58 5.04 2cupA18 CYS 8 HB2 -0.21 0.07 -0.03 -0.04 2.97 2.76 2cupA18 CYS 8 HB3 0.12 -0.21 0.08 -0.04 2.97 2.91 2cupA18 VAL 9 H -0.34 0.37 0.32 -0.55 8.24 8.05 2cupA18 VAL 9 HA -0.05 0.24 0.76 -0.75 4.13 4.32 2cupA18 VAL 9 HB -0.05 0.06 0.17 -0.04 2.12 2.26 2cupA18 VAL 9 HG13 -0.32 0.00 0.02 -0.04 0.97 0.64 2cupA18 VAL 9 HG23 -0.31 0.02 -0.07 -0.04 0.95 0.54 2cupA18 GLU 10 H 0.06 -0.08 0.01 -0.55 8.60 8.04 2cupA18 GLU 10 HA 0.16 0.28 0.77 -0.75 4.29 4.75 2cupA18 GLU 10 HB2 0.30 -0.19 0.20 -0.04 2.09 2.35 2cupA18 GLU 10 HB3 0.19 0.09 0.00 -0.04 1.99 2.23 2cupA18 GLU 10 HG2 0.58 -0.02 -0.04 -0.04 2.34 2.82 2cupA18 GLU 10 HG3 0.39 0.06 0.03 -0.04 2.34 2.78 2cupA18 CYS 11 H 0.15 -0.05 0.03 -0.55 8.50 8.07 2cupA18 CYS 11 HA 0.06 0.31 0.75 -0.75 4.58 4.94 2cupA18 CYS 11 HB2 0.04 0.08 0.13 -0.04 2.97 3.18 2cupA18 CYS 11 HB3 0.06 0.03 0.01 -0.04 2.97 3.04 2cupA18 ARG 12 H 0.05 0.01 -0.66 -0.55 8.46 7.32 2cupA18 ARG 12 HA 0.01 0.36 0.33 -0.75 4.34 4.29 2cupA18 ARG 12 HB2 0.03 0.01 -0.35 -0.04 1.90 1.55 2cupA18 ARG 12 HB3 0.01 -0.02 0.20 -0.04 1.80 1.96 2cupA18 ARG 12 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.62 2cupA18 ARG 12 HG3 0.01 0.05 0.05 -0.04 1.67 1.74 2cupA18 ARG 12 HD2 0.03 0.05 -0.03 -0.04 3.22 3.23 2cupA18 ARG 12 HD3 0.04 -0.14 -0.36 -0.04 3.22 2.72 2cupA18 LYS 13 H 0.09 -0.17 -0.49 -0.55 8.42 7.30 2cupA18 LYS 13 HA 0.03 0.27 0.94 -0.75 4.32 4.82 2cupA18 LYS 13 HB2 0.13 -0.19 -0.04 -0.04 1.87 1.72 2cupA18 LYS 13 HB3 0.07 0.06 0.03 -0.04 1.79 1.91 2cupA18 LYS 13 HG2 0.02 0.08 -0.00 -0.04 1.46 1.52 2cupA18 LYS 13 HG3 0.03 0.21 -0.03 -0.04 1.46 1.63 2cupA18 LYS 13 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2cupA18 LYS 13 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 2cupA18 LYS 13 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.90 2cupA18 LYS 13 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 2cupA18 PRO 14 HA -0.03 -0.05 0.47 -0.51 4.44 4.31 2cupA18 PRO 14 HB2 -0.01 0.04 -0.08 -0.04 2.28 2.19 2cupA18 PRO 14 HB3 -0.02 0.05 0.05 -0.04 2.02 2.05 2cupA18 PRO 14 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 2cupA18 PRO 14 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 2cupA18 PRO 14 HD2 0.03 0.11 0.22 -0.04 3.68 4.00 2cupA18 PRO 14 HD3 0.01 0.22 0.18 -0.04 3.65 4.02 2cupA18 ILE 15 H -0.09 -0.01 0.21 -0.55 8.25 7.80 2cupA18 ILE 15 HA 0.08 0.16 0.83 -0.75 4.18 4.50 2cupA18 ILE 15 HB -0.21 -0.10 0.01 -0.04 1.89 1.56 2cupA18 ILE 15 HG12 -0.92 -0.02 -0.25 -0.04 1.49 0.26 2cupA18 ILE 15 HG13 -0.27 -0.06 -0.35 -0.04 1.21 0.49 2cupA18 ILE 15 HG23 -0.12 0.07 -0.16 -0.04 0.93 0.68 2cupA18 ILE 15 HD13 -0.27 0.08 -0.55 -0.04 0.88 0.10 2cupA18 GLY 16 H 0.04 0.12 0.11 -0.55 8.43 8.16 2cupA18 GLY 16 HA2 -0.02 0.19 0.75 -0.51 4.01 4.41 2cupA18 GLY 16 HA3 0.01 -0.01 0.31 -0.51 4.01 3.81 2cupA18 ALA 17 H -0.02 0.13 0.16 -0.55 8.40 8.12 2cupA18 ALA 17 HA -0.03 0.16 0.45 -0.75 4.34 4.17 2cupA18 ALA 17 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2cupA18 ASP 18 H 0.00 0.01 0.00 -0.55 8.40 7.87 2cupA18 ASP 18 HA 0.01 0.12 0.36 -0.75 4.63 4.37 2cupA18 ASP 18 HB2 0.01 -0.06 0.03 -0.04 2.71 2.65 2cupA18 ASP 18 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 2cupA18 SER 19 H 0.02 -0.12 -0.55 -0.55 8.46 7.27 2cupA18 SER 19 HA 0.04 0.02 0.41 -0.75 4.49 4.20 2cupA18 SER 19 HB2 0.06 0.05 0.04 -0.04 3.95 4.07 2cupA18 SER 19 HB3 0.12 -0.01 -0.03 -0.04 3.93 3.97 2cupA18 LYS 20 H 0.05 0.08 0.19 -0.55 8.42 8.19 2cupA18 LYS 20 HA 0.03 0.12 0.44 -0.75 4.32 4.16 2cupA18 LYS 20 HB2 0.05 -0.11 0.25 -0.04 1.87 2.02 2cupA18 LYS 20 HB3 0.05 0.05 0.05 -0.04 1.79 1.90 2cupA18 LYS 20 HG2 0.03 0.08 0.11 -0.04 1.46 1.64 2cupA18 LYS 20 HG3 0.03 -0.03 0.08 -0.04 1.46 1.51 2cupA18 LYS 20 HD2 0.03 0.05 0.06 -0.04 1.69 1.79 2cupA18 LYS 20 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 2cupA18 LYS 20 HE2 0.03 -0.03 0.01 -0.04 2.99 2.97 2cupA18 LYS 20 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 2cupA18 GLU 21 H 0.03 0.24 0.30 -0.55 8.60 8.62 2cupA18 GLU 21 HA 0.04 0.16 0.87 -0.75 4.29 4.61 2cupA18 GLU 21 HB2 0.00 -0.09 -0.07 -0.04 2.09 1.90 2cupA18 GLU 21 HB3 -0.03 0.05 -0.09 -0.04 1.99 1.87 2cupA18 GLU 21 HG2 0.00 0.16 0.04 -0.04 2.34 2.50 2cupA18 GLU 21 HG3 0.06 -0.05 -0.21 -0.04 2.34 2.11 2cupA18 VAL 22 H 0.07 0.41 0.20 -0.55 8.24 8.37 2cupA18 VAL 22 HA -0.06 0.21 0.94 -0.75 4.13 4.46 2cupA18 VAL 22 HB -0.35 -0.13 0.15 -0.04 2.12 1.76 2cupA18 VAL 22 HG13 -0.94 0.02 -0.16 -0.04 0.97 -0.16 2cupA18 VAL 22 HG23 -0.22 0.07 -0.26 -0.04 0.95 0.49 2cupA18 HIS 23 H 0.14 0.22 0.05 -0.55 8.41 8.27 2cupA18 HIS 23 HA -0.20 0.35 0.89 -0.75 4.63 4.92 2cupA18 HIS 23 HB2 0.40 -0.01 0.03 -0.04 3.26 3.64 2cupA18 HIS 23 HB3 0.11 -0.02 0.17 -0.04 3.20 3.41 2cupA18 HIS 23 HD2 0.09 -0.00 -0.01 -0.04 6.97 7.01 2cupA18 HIS 23 HE1 -0.14 -0.06 -0.08 -0.04 7.75 7.42 2cupA18 TYR 24 H -0.05 0.60 0.17 -0.55 8.29 8.45 2cupA18 TYR 24 HA -0.26 0.09 0.65 -0.75 4.56 4.28 2cupA18 TYR 24 HB2 -0.17 0.03 -0.44 -0.04 3.06 2.45 2cupA18 TYR 24 HB3 0.18 -0.00 -0.17 -0.04 2.98 2.95 2cupA18 TYR 24 HD2 0.03 0.08 -0.03 -0.04 7.15 7.18 2cupA18 TYR 24 HE2 0.19 -0.01 -0.03 -0.04 6.85 6.96 2cupA18 LYS 25 H -0.67 0.17 0.10 -0.55 8.42 7.47 2cupA18 LYS 25 HA -0.22 0.04 0.33 -0.75 4.32 3.71 2cupA18 LYS 25 HB2 0.23 0.14 -0.11 -0.04 1.87 2.09 2cupA18 LYS 25 HB3 0.02 0.04 0.12 -0.04 1.79 1.94 2cupA18 LYS 25 HG2 -0.30 0.01 0.01 -0.04 1.46 1.15 2cupA18 LYS 25 HG3 0.07 -0.03 -0.22 -0.04 1.46 1.25 2cupA18 LYS 25 HD2 0.06 0.04 -0.05 -0.04 1.69 1.70 2cupA18 LYS 25 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.62 2cupA18 LYS 25 HE2 0.13 -0.11 -0.22 -0.04 2.99 2.76 2cupA18 LYS 25 HE3 0.26 -0.00 -0.19 -0.04 2.99 3.01 2cupA18 ASN 26 H -0.18 0.04 -0.15 -0.55 8.53 7.70 2cupA18 ASN 26 HA -0.05 0.00 0.23 -0.75 4.76 4.19 2cupA18 ASN 26 HB2 -0.05 0.04 0.21 -0.04 2.88 3.04 2cupA18 ASN 26 HB3 -0.03 -0.04 0.03 -0.04 2.79 2.71 2cupA18 ASN 26 HD21 -0.04 -0.03 -0.00 -0.04 7.03 6.92 2cupA18 ASN 26 HD22 -0.02 -0.08 -0.08 -0.04 7.74 7.52 2cupA18 ARG 27 H -0.35 0.13 -0.79 -0.55 8.46 6.91 2cupA18 ARG 27 HA -0.52 0.22 0.86 -0.75 4.34 4.14 2cupA18 ARG 27 HB2 -0.64 0.14 0.04 -0.04 1.90 1.40 2cupA18 ARG 27 HB3 -1.26 -0.20 0.13 -0.04 1.80 0.43 2cupA18 ARG 27 HG2 -0.16 0.19 -0.42 -0.04 1.67 1.24 2cupA18 ARG 27 HG3 0.03 -0.08 -0.01 -0.04 1.67 1.57 2cupA18 ARG 27 HD2 -0.26 -0.01 0.09 -0.04 3.22 3.00 2cupA18 ARG 27 HD3 -0.08 0.01 0.01 -0.04 3.22 3.12 2cupA18 PHE 28 H -0.84 0.19 0.17 -0.55 8.34 7.31 2cupA18 PHE 28 HA -0.19 0.36 0.79 -0.75 4.62 4.82 2cupA18 PHE 28 HB2 -0.29 0.36 -0.03 -0.04 3.15 3.15 2cupA18 PHE 28 HB3 -0.18 -0.11 -0.13 -0.04 3.06 2.60 2cupA18 PHE 28 HD2 -0.14 0.04 -0.15 -0.04 7.28 6.99 2cupA18 PHE 28 HE2 -0.44 0.04 -0.10 -0.04 7.38 6.83 2cupA18 PHE 28 HZ -0.34 -0.00 -0.11 -0.04 7.32 6.82 2cupA18 TRP 29 H 0.23 0.48 0.27 -0.55 7.97 8.40 2cupA18 TRP 29 HA 0.04 0.02 1.03 -0.75 4.62 4.96 2cupA18 TRP 29 HB2 0.07 0.07 0.08 -0.04 3.23 3.40 2cupA18 TRP 29 HB3 0.18 -0.06 -0.08 -0.04 3.23 3.22 2cupA18 TRP 29 HD1 0.11 -0.06 -0.04 -0.04 7.22 7.19 2cupA18 TRP 29 HE1 0.07 0.07 -0.07 -0.04 10.20 10.24 2cupA18 TRP 29 HE3 -0.17 0.17 -0.04 -0.04 7.59 7.51 2cupA18 TRP 29 HZ2 0.05 0.06 -0.06 -0.04 7.44 7.46 2cupA18 TRP 29 HZ3 -0.02 -0.01 -0.13 -0.04 7.13 6.92 2cupA18 TRP 29 HH2 0.03 0.07 -0.13 -0.04 7.19 7.13 2cupA18 HIS 30 H 0.29 0.05 0.18 -0.55 8.41 8.38 2cupA18 HIS 30 HA 0.10 0.23 0.45 -0.75 4.63 4.65 2cupA18 HIS 30 HB2 0.12 -0.04 0.16 -0.04 3.26 3.46 2cupA18 HIS 30 HB3 0.08 -0.02 0.15 -0.04 3.20 3.36 2cupA18 HIS 30 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 2cupA18 HIS 30 HE1 0.01 0.05 -0.20 -0.04 7.75 7.57 2cupA18 ASP 31 H 0.21 0.18 0.20 -0.55 8.40 8.45 2cupA18 ASP 31 HA 0.13 0.14 0.47 -0.75 4.63 4.62 2cupA18 ASP 31 HB2 0.07 0.00 0.20 -0.04 2.71 2.94 2cupA18 ASP 31 HB3 0.09 0.19 0.28 -0.04 2.70 3.22 2cupA18 THR 32 H 0.18 -0.19 -0.61 -0.55 8.28 7.11 2cupA18 THR 32 HA 0.05 0.29 0.83 -0.75 4.39 4.80 2cupA18 THR 32 HB 0.03 0.03 -0.09 -0.04 4.32 4.25 2cupA18 THR 32 HG23 0.03 -0.03 -0.12 -0.04 1.22 1.07 2cupA18 CYS 33 H 0.22 -0.08 -0.20 -0.55 8.50 7.89 2cupA18 CYS 33 HA 0.13 0.25 0.67 -0.75 4.58 4.87 2cupA18 CYS 33 HB2 0.38 -0.24 0.20 -0.04 2.97 3.26 2cupA18 CYS 33 HB3 0.37 0.04 0.08 -0.04 2.97 3.42 2cupA18 PHE 34 H 0.29 0.33 -0.11 -0.55 8.34 8.29 2cupA18 PHE 34 HA -0.27 0.07 0.53 -0.75 4.62 4.20 2cupA18 PHE 34 HB2 0.11 -0.03 -0.00 -0.04 3.15 3.19 2cupA18 PHE 34 HB3 -0.02 0.02 0.06 -0.04 3.06 3.08 2cupA18 PHE 34 HD2 -0.50 -0.05 -0.14 -0.04 7.28 6.55 2cupA18 PHE 34 HE2 -0.59 0.08 -0.21 -0.04 7.38 6.63 2cupA18 PHE 34 HZ -1.47 -0.00 -0.15 -0.04 7.32 5.66 2cupA18 ARG 35 H -0.47 0.31 0.16 -0.55 8.46 7.91 2cupA18 ARG 35 HA -0.39 0.00 0.54 -0.75 4.34 3.73 2cupA18 ARG 35 HB2 -0.13 -0.22 -0.52 -0.04 1.90 0.98 2cupA18 ARG 35 HB3 -0.14 0.09 -0.64 -0.04 1.80 1.07 2cupA18 ARG 35 HG2 -0.06 0.09 -0.34 -0.04 1.67 1.31 2cupA18 ARG 35 HG3 -0.11 0.13 -0.40 -0.04 1.67 1.25 2cupA18 ARG 35 HD2 -0.11 0.00 -0.42 -0.04 3.22 2.66 2cupA18 ARG 35 HD3 -0.06 0.03 -0.21 -0.04 3.22 2.93 2cupA18 CYS 36 H -0.13 0.39 0.21 -0.55 8.50 8.42 2cupA18 CYS 36 HA -0.18 0.18 0.51 -0.75 4.58 4.34 2cupA18 CYS 36 HB2 -0.06 0.19 0.10 -0.04 2.97 3.16 2cupA18 CYS 36 HB3 -0.03 -0.21 0.23 -0.04 2.97 2.92 2cupA18 ALA 37 H -0.12 0.62 0.33 -0.55 8.40 8.69 2cupA18 ALA 37 HA -0.06 0.14 0.52 -0.75 4.34 4.19 2cupA18 ALA 37 HB3 -0.05 0.05 0.20 -0.04 1.41 1.56 2cupA18 LYS 38 H -0.05 -0.27 -0.73 -0.55 8.42 6.82 2cupA18 LYS 38 HA -0.02 0.29 0.94 -0.75 4.32 4.79 2cupA18 LYS 38 HB2 -0.03 -0.21 0.06 -0.04 1.87 1.65 2cupA18 LYS 38 HB3 -0.02 0.10 -0.06 -0.04 1.79 1.76 2cupA18 LYS 38 HG2 -0.01 0.08 0.04 -0.04 1.46 1.52 2cupA18 LYS 38 HG3 -0.02 0.02 -0.20 -0.04 1.46 1.23 2cupA18 LYS 38 HD2 -0.01 0.04 -0.09 -0.04 1.69 1.60 2cupA18 LYS 38 HD3 -0.02 -0.18 -0.08 -0.04 1.68 1.35 2cupA18 LYS 38 HE2 -0.01 0.13 -0.10 -0.04 2.99 2.97 2cupA18 LYS 38 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.85 2cupA18 CYS 39 H -0.03 -0.18 0.06 -0.55 8.50 7.81 2cupA18 CYS 39 HA -0.01 0.32 0.86 -0.75 4.58 4.99 2cupA18 CYS 39 HB2 -0.01 0.09 0.07 -0.04 2.97 3.07 2cupA18 CYS 39 HB3 -0.02 0.05 -0.05 -0.04 2.97 2.90 2cupA18 LEU 40 H -0.02 0.05 0.00 -0.55 8.37 7.86 2cupA18 LEU 40 HA -0.04 0.20 0.33 -0.75 4.35 4.09 2cupA18 LEU 40 HB2 0.00 0.17 -0.28 -0.04 1.64 1.49 2cupA18 LEU 40 HB3 -0.01 -0.01 0.20 -0.04 1.64 1.77 2cupA18 LEU 40 HG -0.01 -0.00 -0.07 -0.04 1.64 1.52 2cupA18 LEU 40 HD13 -0.02 0.03 -0.04 -0.04 0.93 0.86 2cupA18 LEU 40 HD23 -0.01 -0.06 -0.33 -0.04 0.89 0.46 2cupA18 HIS 41 H 0.01 -0.12 0.07 -0.55 8.41 7.82 2cupA18 HIS 41 HA -0.04 0.36 0.95 -0.75 4.63 5.14 2cupA18 HIS 41 HB2 -0.04 0.12 -0.16 -0.04 3.26 3.14 2cupA18 HIS 41 HB3 -0.06 -0.19 -0.00 -0.04 3.20 2.91 2cupA18 HIS 41 HD2 -0.04 -0.09 -0.36 -0.04 6.97 6.44 2cupA18 HIS 41 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 2cupA18 PRO 42 HA -0.18 0.33 0.66 -0.51 4.44 4.74 2cupA18 PRO 42 HB2 -0.10 -0.10 0.09 -0.04 2.28 2.13 2cupA18 PRO 42 HB3 -0.10 0.15 0.09 -0.04 2.02 2.12 2cupA18 PRO 42 HG2 -0.47 -0.03 0.18 -0.04 2.03 1.67 2cupA18 PRO 42 HG3 -0.22 0.09 0.12 -0.04 2.03 1.98 2cupA18 PRO 42 HD2 -1.10 0.08 0.25 -0.04 3.68 2.87 2cupA18 PRO 42 HD3 -0.26 0.25 0.17 -0.04 3.65 3.77 2cupA18 LEU 43 H -0.24 0.29 0.08 -0.55 8.37 7.95 2cupA18 LEU 43 HA 0.10 0.08 0.73 -0.75 4.35 4.51 2cupA18 LEU 43 HB2 -0.28 -0.07 -0.05 -0.04 1.64 1.20 2cupA18 LEU 43 HB3 0.21 0.36 0.02 -0.04 1.64 2.19 2cupA18 LEU 43 HG 0.01 0.03 0.08 -0.04 1.64 1.72 2cupA18 LEU 43 HD13 0.11 -0.06 -0.21 -0.04 0.93 0.72 2cupA18 LEU 43 HD23 -0.29 -0.04 -0.20 -0.04 0.89 0.33 2cupA18 ALA 44 H 0.09 0.11 -0.44 -0.55 8.40 7.61 2cupA18 ALA 44 HA 0.18 0.07 0.31 -0.75 4.34 4.14 2cupA18 ALA 44 HB3 0.08 0.02 0.02 -0.04 1.41 1.50 2cupA18 ASN 45 H 0.08 0.05 -0.28 -0.55 8.53 7.83 2cupA18 ASN 45 HA 0.07 0.23 0.84 -0.75 4.76 5.15 2cupA18 ASN 45 HB2 0.06 -0.00 -0.04 -0.04 2.88 2.86 2cupA18 ASN 45 HB3 0.05 0.01 0.10 -0.04 2.79 2.90 2cupA18 ASN 45 HD21 0.04 0.05 -0.06 -0.04 7.03 7.03 2cupA18 ASN 45 HD22 0.04 -0.01 -0.10 -0.04 7.74 7.62 2cupA18 GLU 46 H 0.12 -0.03 -0.33 -0.55 8.60 7.81 2cupA18 GLU 46 HA 0.06 0.15 0.94 -0.75 4.29 4.69 2cupA18 GLU 46 HB2 0.09 0.01 0.01 -0.04 2.09 2.17 2cupA18 GLU 46 HB3 0.14 0.03 0.12 -0.04 1.99 2.24 2cupA18 GLU 46 HG2 0.04 -0.07 -0.02 -0.04 2.34 2.25 2cupA18 GLU 46 HG3 0.05 0.34 -0.23 -0.04 2.34 2.45 2cupA18 THR 47 H 0.02 0.06 0.14 -0.55 8.28 7.95 2cupA18 THR 47 HA -0.04 0.10 0.34 -0.75 4.39 4.03 2cupA18 THR 47 HB -0.10 0.02 0.05 -0.04 4.32 4.26 2cupA18 THR 47 HG23 -0.05 0.03 0.08 -0.04 1.22 1.23 2cupA18 PHE 48 H -0.37 0.22 0.22 -0.55 8.34 7.86 2cupA18 PHE 48 HA -0.07 0.09 0.83 -0.75 4.62 4.71 2cupA18 PHE 48 HB2 -0.09 -0.01 0.05 -0.04 3.15 3.06 2cupA18 PHE 48 HB3 0.02 0.18 -0.17 -0.04 3.06 3.05 2cupA18 PHE 48 HD2 -0.04 0.10 -0.32 -0.04 7.28 6.98 2cupA18 PHE 48 HE2 -0.80 -0.00 -0.09 -0.04 7.38 6.44 2cupA18 PHE 48 HZ -0.76 0.01 -0.05 -0.04 7.32 6.48 2cupA18 VAL 49 H 0.10 0.79 0.33 -0.55 8.24 8.92 2cupA18 VAL 49 HA 0.02 0.19 0.91 -0.75 4.13 4.50 2cupA18 VAL 49 HB 0.01 -0.04 -0.17 -0.04 2.12 1.88 2cupA18 VAL 49 HG13 0.02 0.03 -0.11 -0.04 0.97 0.86 2cupA18 VAL 49 HG23 -0.05 -0.00 -0.42 -0.04 0.95 0.43 2cupA18 ALA 50 H 0.14 0.21 0.13 -0.55 8.40 8.33 2cupA18 ALA 50 HA 0.10 0.34 1.02 -0.75 4.34 5.05 2cupA18 ALA 50 HB3 0.28 -0.00 -0.04 -0.04 1.41 1.61 2cupA18 LYS 51 H 0.05 0.80 0.26 -0.55 8.42 8.97 2cupA18 LYS 51 HA 0.04 0.14 0.89 -0.75 4.32 4.64 2cupA18 LYS 51 HB2 0.02 0.02 -0.05 -0.04 1.87 1.82 2cupA18 LYS 51 HB3 0.03 0.04 -0.07 -0.04 1.79 1.75 2cupA18 LYS 51 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 2cupA18 LYS 51 HG3 0.03 0.08 0.06 -0.04 1.46 1.59 2cupA18 LYS 51 HD2 0.02 0.03 -0.17 -0.04 1.69 1.53 2cupA18 LYS 51 HD3 0.03 -0.13 -0.50 -0.04 1.68 1.04 2cupA18 LYS 51 HE2 0.01 0.06 -0.08 -0.04 2.99 2.94 2cupA18 LYS 51 HE3 0.00 -0.04 -0.12 -0.04 2.99 2.79 2cupA18 ASP 52 H 0.03 0.19 0.14 -0.55 8.40 8.21 2cupA18 ASP 52 HA 0.03 0.05 0.32 -0.75 4.63 4.27 2cupA18 ASP 52 HB2 0.03 0.09 -0.31 -0.04 2.71 2.48 2cupA18 ASP 52 HB3 0.02 0.05 0.20 -0.04 2.70 2.92 2cupA18 ASN 53 H 0.05 -0.00 -0.41 -0.55 8.53 7.62 2cupA18 ASN 53 HA 0.07 -0.02 0.17 -0.75 4.76 4.22 2cupA18 ASN 53 HB2 0.04 0.27 0.06 -0.04 2.88 3.21 2cupA18 ASN 53 HB3 0.07 0.00 0.18 -0.04 2.79 2.99 2cupA18 ASN 53 HD21 0.05 0.04 -0.00 -0.04 7.03 7.07 2cupA18 ASN 53 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.68 2cupA18 LYS 54 H 0.04 0.16 -0.32 -0.55 8.42 7.75 2cupA18 LYS 54 HA 0.02 0.13 0.88 -0.75 4.32 4.60 2cupA18 LYS 54 HB2 0.02 0.20 0.04 -0.04 1.87 2.08 2cupA18 LYS 54 HB3 -0.01 -0.04 -0.04 -0.04 1.79 1.66 2cupA18 LYS 54 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 2cupA18 LYS 54 HG3 0.03 0.20 -0.35 -0.04 1.46 1.29 2cupA18 LYS 54 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 2cupA18 LYS 54 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 2cupA18 LYS 54 HE2 0.02 -0.09 -0.01 -0.04 2.99 2.87 2cupA18 LYS 54 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2cupA18 ILE 55 H -0.10 0.18 0.16 -0.55 8.25 7.95 2cupA18 ILE 55 HA -0.07 0.19 0.77 -0.75 4.18 4.31 2cupA18 ILE 55 HB -0.37 0.04 0.20 -0.04 1.89 1.72 2cupA18 ILE 55 HG12 -0.30 -0.02 -0.00 -0.04 1.49 1.12 2cupA18 ILE 55 HG13 -0.88 0.00 -0.01 -0.04 1.21 0.28 2cupA18 ILE 55 HG23 -0.54 -0.01 -0.07 -0.04 0.93 0.27 2cupA18 ILE 55 HD13 -0.13 0.01 -0.16 -0.04 0.88 0.56 2cupA18 LEU 56 H -0.04 0.76 0.47 -0.55 8.37 9.01 2cupA18 LEU 56 HA -0.09 -0.11 0.80 -0.75 4.35 4.20 2cupA18 LEU 56 HB2 -0.01 0.07 -0.07 -0.04 1.64 1.58 2cupA18 LEU 56 HB3 -0.03 -0.09 0.11 -0.04 1.64 1.59 2cupA18 LEU 56 HG -0.03 0.07 -0.71 -0.04 1.64 0.92 2cupA18 LEU 56 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.75 2cupA18 LEU 56 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2cupA18 CYS 57 H -0.04 0.09 0.19 -0.55 8.50 8.19 2cupA18 CYS 57 HA -0.01 0.33 0.93 -0.75 4.58 5.07 2cupA18 CYS 57 HB2 -0.02 0.13 0.11 -0.04 2.97 3.14 2cupA18 CYS 57 HB3 -0.04 0.02 0.02 -0.04 2.97 2.94 2cupA18 ASN 58 H -0.03 0.30 0.05 -0.55 8.53 8.31 2cupA18 ASN 58 HA -0.03 0.12 0.39 -0.75 4.76 4.49 2cupA18 ASN 58 HB2 -0.04 0.03 0.06 -0.04 2.88 2.89 2cupA18 ASN 58 HB3 -0.03 0.04 0.02 -0.04 2.79 2.77 2cupA18 ASN 58 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.91 2cupA18 ASN 58 HD22 -0.04 0.05 -0.03 -0.04 7.74 7.69 2cupA18 LYS 59 H -0.04 0.10 -0.08 -0.55 8.42 7.84 2cupA18 LYS 59 HA -0.04 0.12 0.31 -0.75 4.32 3.96 2cupA18 LYS 59 HB2 -0.07 -0.09 0.03 -0.04 1.87 1.70 2cupA18 LYS 59 HB3 -0.06 0.10 -0.04 -0.04 1.79 1.76 2cupA18 LYS 59 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.35 2cupA18 LYS 59 HG3 -0.08 0.03 0.01 -0.04 1.46 1.38 2cupA18 LYS 59 HD2 -0.05 0.03 0.00 -0.04 1.69 1.63 2cupA18 LYS 59 HD3 -0.05 0.04 0.02 -0.04 1.68 1.65 2cupA18 LYS 59 HE2 -0.03 0.02 0.05 -0.04 2.99 2.98 2cupA18 LYS 59 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 2cupA18 CYS 60 H -0.03 -0.05 -0.87 -0.55 8.50 6.99 2cupA18 CYS 60 HA -0.03 0.29 0.70 -0.75 4.58 4.79 2cupA18 CYS 60 HB2 -0.03 -0.16 0.10 -0.04 2.97 2.83 2cupA18 CYS 60 HB3 -0.02 0.10 -0.08 -0.04 2.97 2.93 2cupA18 THR 61 H -0.02 0.55 0.09 -0.55 8.28 8.35 2cupA18 THR 61 HA -0.01 0.01 0.22 -0.75 4.39 3.85 2cupA18 THR 61 HB -0.01 -0.00 -0.05 -0.04 4.32 4.21 2cupA18 THR 61 HG23 -0.01 -0.07 -0.20 -0.04 1.22 0.90 2cupA18 THR 62 H -0.02 0.42 -0.36 -0.55 8.28 7.76 2cupA18 THR 62 HA -0.02 0.01 0.36 -0.75 4.39 3.98 2cupA18 THR 62 HB -0.02 -0.04 0.02 -0.04 4.32 4.24 2cupA18 THR 62 HG23 -0.02 -0.04 -0.14 -0.04 1.22 0.98 2cupA18 ARG 63 H -0.02 0.19 -0.38 -0.55 8.46 7.70 2cupA18 ARG 63 HA -0.01 0.07 0.90 -0.75 4.34 4.54 2cupA18 ARG 63 HB2 -0.02 -0.05 -0.00 -0.04 1.90 1.79 2cupA18 ARG 63 HB3 -0.02 0.05 0.22 -0.04 1.80 2.01 2cupA18 ARG 63 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 2cupA18 ARG 63 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 2cupA18 ARG 63 HD2 -0.01 0.05 -0.52 -0.04 3.22 2.70 2cupA18 ARG 63 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.01 2cupA18 GLU 64 H -0.01 0.15 0.00 -0.55 8.60 8.19 2cupA18 GLU 64 HA -0.01 0.18 0.70 -0.75 4.29 4.40 2cupA18 GLU 64 HB2 -0.00 -0.06 0.13 -0.04 2.09 2.11 2cupA18 GLU 64 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.91 2cupA18 GLU 64 HG2 -0.00 -0.07 -0.13 -0.04 2.34 2.09 2cupA18 GLU 64 HG3 -0.01 0.33 -0.12 -0.04 2.34 2.51 2cupA18 ASP 65 H -0.01 0.06 0.11 -0.55 8.40 8.01 2cupA18 ASP 65 HA -0.01 0.01 0.29 -0.75 4.63 4.17 2cupA18 ASP 65 HB2 -0.01 -0.05 -0.19 -0.04 2.71 2.42 2cupA18 ASP 65 HB3 -0.01 0.16 -0.00 -0.04 2.70 2.81 2cupA18 SER 66 H -0.00 -0.05 -0.37 -0.55 8.46 7.49 2cupA18 SER 66 HA -0.00 0.20 0.86 -0.75 4.49 4.80 2cupA18 SER 66 HB2 0.00 -0.03 -0.08 -0.04 3.95 3.80 2cupA18 SER 66 HB3 0.01 -0.06 -0.04 -0.04 3.93 3.80 2cupA18 PRO 67 HA -0.02 0.07 0.40 -0.51 4.44 4.38 2cupA18 PRO 67 HB2 -0.05 0.05 0.05 -0.04 2.28 2.29 2cupA18 PRO 67 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2cupA18 PRO 67 HG2 -0.02 -0.02 -0.06 -0.04 2.03 1.89 2cupA18 PRO 67 HG3 -0.01 0.04 0.00 -0.04 2.03 2.02 2cupA18 PRO 67 HD2 0.00 0.19 0.20 -0.04 3.68 4.02 2cupA18 PRO 67 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 2cupA18 LYS 68 H -0.06 0.17 0.20 -0.55 8.42 8.17 2cupA18 LYS 68 HA -0.03 0.16 0.90 -0.75 4.32 4.60 2cupA18 LYS 68 HB2 -0.01 0.00 0.02 -0.04 1.87 1.83 2cupA18 LYS 68 HB3 0.05 0.01 -0.00 -0.04 1.79 1.80 2cupA18 LYS 68 HG2 -0.01 -0.02 -0.37 -0.04 1.46 1.03 2cupA18 LYS 68 HG3 0.01 0.01 -0.06 -0.04 1.46 1.37 2cupA18 LYS 68 HD2 0.03 -0.05 -0.18 -0.04 1.69 1.44 2cupA18 LYS 68 HD3 0.01 0.04 -0.12 -0.04 1.68 1.57 2cupA18 LYS 68 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2cupA18 LYS 68 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 2cupA18 CYS 69 H -0.09 0.22 0.18 -0.55 8.50 8.26 2cupA18 CYS 69 HA -0.43 0.46 0.94 -0.75 4.58 4.79 2cupA18 CYS 69 HB2 -0.54 0.20 0.15 -0.04 2.97 2.74 2cupA18 CYS 69 HB3 -0.14 -0.29 0.20 -0.04 2.97 2.70 2cupA18 LYS 70 H -0.91 0.08 0.26 -0.55 8.42 7.29 2cupA18 LYS 70 HA -1.40 0.29 0.91 -0.75 4.32 3.36 2cupA18 LYS 70 HB2 -1.45 0.02 -0.05 -0.04 1.87 0.35 2cupA18 LYS 70 HB3 -3.75 0.01 -0.04 -0.04 1.79 -2.03 2cupA18 LYS 70 HG2 -0.61 0.04 0.04 -0.04 1.46 0.89 2cupA18 LYS 70 HG3 -0.46 0.02 -0.02 -0.04 1.46 0.96 2cupA18 LYS 70 HD2 -0.26 -0.01 -0.15 -0.04 1.69 1.23 2cupA18 LYS 70 HD3 -0.55 0.02 0.11 -0.04 1.68 1.22 2cupA18 LYS 70 HE2 0.28 -0.00 -0.02 -0.04 2.99 3.21 2cupA18 LYS 70 HE3 0.23 0.01 -0.02 -0.04 2.99 3.18 2cupA18 GLY 71 H -0.40 -0.14 0.20 -0.55 8.43 7.55 2cupA18 GLY 71 HA2 0.26 0.22 0.52 -0.51 4.01 4.51 2cupA18 GLY 71 HA3 0.25 -0.01 0.35 -0.51 4.01 4.10 2cupA18 CYS 72 H -0.06 -0.22 -0.05 -0.55 8.50 7.62 2cupA18 CYS 72 HA 0.07 0.32 0.83 -0.75 4.58 5.04 2cupA18 CYS 72 HB2 0.09 0.07 -0.01 -0.04 2.97 3.08 2cupA18 CYS 72 HB3 0.09 0.06 -0.08 -0.04 2.97 3.00 2cupA18 PHE 73 H -0.19 -0.29 -0.31 -0.55 8.34 6.99 2cupA18 PHE 73 HA -0.08 0.34 0.28 -0.75 4.62 4.40 2cupA18 PHE 73 HB2 -0.01 0.18 -0.40 -0.04 3.15 2.87 2cupA18 PHE 73 HB3 -0.03 -0.03 0.25 -0.04 3.06 3.22 2cupA18 PHE 73 HD2 -0.05 0.01 -0.06 -0.04 7.28 7.14 2cupA18 PHE 73 HE2 -0.06 -0.02 -0.01 -0.04 7.38 7.25 2cupA18 PHE 73 HZ -0.06 -0.03 0.01 -0.04 7.32 7.20 2cupA18 LYS 74 H 0.09 -0.06 0.03 -0.55 8.42 7.93 2cupA18 LYS 74 HA 0.09 0.24 0.87 -0.75 4.32 4.77 2cupA18 LYS 74 HB2 0.18 -0.12 -0.11 -0.04 1.87 1.78 2cupA18 LYS 74 HB3 0.10 0.08 -0.05 -0.04 1.79 1.88 2cupA18 LYS 74 HG2 0.10 0.19 -0.55 -0.04 1.46 1.17 2cupA18 LYS 74 HG3 0.07 -0.02 -0.12 -0.04 1.46 1.35 2cupA18 LYS 74 HD2 0.05 -0.06 0.02 -0.04 1.69 1.66 2cupA18 LYS 74 HD3 0.06 -0.04 0.12 -0.04 1.68 1.78 2cupA18 LYS 74 HE2 0.06 0.17 0.03 -0.04 2.99 3.21 2cupA18 LYS 74 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.98 2cupA18 ALA 75 H 0.06 0.13 0.10 -0.55 8.40 8.14 2cupA18 ALA 75 HA 0.03 0.17 0.46 -0.75 4.34 4.25 2cupA18 ALA 75 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 2cupA18 ILE 76 H 0.02 0.43 0.22 -0.55 8.25 8.37 2cupA18 ILE 76 HA 0.27 0.01 0.53 -0.75 4.18 4.24 2cupA18 ILE 76 HB -0.02 0.02 -0.11 -0.04 1.89 1.75 2cupA18 ILE 76 HG12 -0.56 -0.11 -0.08 -0.04 1.49 0.70 2cupA18 ILE 76 HG13 -0.11 0.07 -0.07 -0.04 1.21 1.05 2cupA18 ILE 76 HG23 0.05 -0.04 -0.15 -0.04 0.93 0.75 2cupA18 ILE 76 HD13 -0.26 0.01 -0.39 -0.04 0.88 0.20 2cupA18 VAL 77 H 0.12 0.10 0.12 -0.55 8.24 8.03 2cupA18 VAL 77 HA 0.04 0.18 0.77 -0.75 4.13 4.36 2cupA18 VAL 77 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 2cupA18 VAL 77 HG13 0.02 -0.04 0.01 -0.04 0.97 0.92 2cupA18 VAL 77 HG23 0.04 0.04 -0.10 -0.04 0.95 0.88 2cupA18 ALA 78 H 0.02 0.16 0.13 -0.55 8.40 8.16 2cupA18 ALA 78 HA 0.02 0.10 0.34 -0.75 4.34 4.05 2cupA18 ALA 78 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2cupA18 GLY 79 H 0.02 0.07 0.03 -0.55 8.43 8.01 2cupA18 GLY 79 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2cupA18 GLY 79 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 2cupA18 ASP 80 H 0.04 -0.12 -0.82 -0.55 8.40 6.95 2cupA18 ASP 80 HA 0.04 -0.05 0.41 -0.75 4.63 4.28 2cupA18 ASP 80 HB2 0.08 0.22 0.08 -0.04 2.71 3.04 2cupA18 ASP 80 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72 2cupA18 GLN 81 H 0.05 0.03 0.21 -0.55 8.47 8.22 2cupA18 GLN 81 HA 0.05 0.17 0.64 -0.75 4.36 4.46 2cupA18 GLN 81 HB2 0.04 0.02 0.06 -0.04 2.15 2.23 2cupA18 GLN 81 HB3 0.03 0.07 0.15 -0.04 2.02 2.23 2cupA18 GLN 81 HG2 0.04 0.01 0.19 -0.04 2.40 2.59 2cupA18 GLN 81 HG3 0.06 -0.15 0.16 -0.04 2.39 2.42 2cupA18 GLN 81 HE21 0.04 -0.11 -0.04 -0.04 6.97 6.83 2cupA18 GLN 81 HE22 0.03 0.07 -0.04 -0.04 7.69 7.70 2cupA18 ASN 82 H 0.05 0.30 0.27 -0.55 8.53 8.61 2cupA18 ASN 82 HA 0.13 -0.19 0.84 -0.75 4.76 4.78 2cupA18 ASN 82 HB2 0.04 0.03 -0.19 -0.04 2.88 2.72 2cupA18 ASN 82 HB3 0.03 -0.10 -0.21 -0.04 2.79 2.46 2cupA18 ASN 82 HD21 0.04 -0.11 -0.12 -0.04 7.03 6.80 2cupA18 ASN 82 HD22 0.06 0.40 -0.12 -0.04 7.74 8.03 2cupA18 VAL 83 H 0.14 0.47 -0.01 -0.55 8.24 8.29 2cupA18 VAL 83 HA 0.03 0.18 0.98 -0.75 4.13 4.57 2cupA18 VAL 83 HB 0.20 -0.03 0.17 -0.04 2.12 2.42 2cupA18 VAL 83 HG13 -0.31 0.01 -0.10 -0.04 0.97 0.53 2cupA18 VAL 83 HG23 -0.01 0.03 -0.25 -0.04 0.95 0.68 2cupA18 GLU 84 H 0.07 0.23 0.06 -0.55 8.60 8.41 2cupA18 GLU 84 HA 0.15 0.08 0.64 -0.75 4.29 4.41 2cupA18 GLU 84 HB2 0.05 0.01 -0.02 -0.04 2.09 2.09 2cupA18 GLU 84 HB3 0.07 0.00 0.06 -0.04 1.99 2.08 2cupA18 GLU 84 HG2 0.07 -0.09 -0.33 -0.04 2.34 1.95 2cupA18 GLU 84 HG3 0.04 0.05 -0.19 -0.04 2.34 2.20 2cupA18 TYR 85 H 0.29 0.79 0.09 -0.55 8.29 8.91 2cupA18 TYR 85 HA 0.08 0.06 0.73 -0.75 4.56 4.68 2cupA18 TYR 85 HB2 0.11 0.05 -0.22 -0.04 3.06 2.96 2cupA18 TYR 85 HB3 0.32 0.05 0.04 -0.04 2.98 3.35 2cupA18 TYR 85 HD2 0.12 0.01 0.00 -0.04 7.15 7.24 2cupA18 TYR 85 HE2 0.05 -0.00 -0.02 -0.04 6.85 6.84 2cupA18 LYS 86 H -0.22 0.17 0.09 -0.55 8.42 7.91 2cupA18 LYS 86 HA -0.20 0.04 0.33 -0.75 4.32 3.74 2cupA18 LYS 86 HB2 -0.42 0.14 -0.25 -0.04 1.87 1.30 2cupA18 LYS 86 HB3 -0.17 0.01 0.28 -0.04 1.79 1.86 2cupA18 LYS 86 HG2 -0.36 0.00 0.08 -0.04 1.46 1.14 2cupA18 LYS 86 HG3 -1.29 -0.01 -0.04 -0.04 1.46 0.08 2cupA18 LYS 86 HD2 -0.13 0.00 0.05 -0.04 1.69 1.57 2cupA18 LYS 86 HD3 -0.14 0.00 0.02 -0.04 1.68 1.52 2cupA18 LYS 86 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 2cupA18 LYS 86 HE3 -0.12 0.02 -0.02 -0.04 2.99 2.84 2cupA18 GLY 87 H -0.01 0.05 -0.35 -0.55 8.43 7.57 2cupA18 GLY 87 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.77 2cupA18 GLY 87 HA3 -0.01 0.16 0.55 -0.51 4.01 4.19 2cupA18 THR 88 H 0.04 0.46 -0.63 -0.55 8.28 7.60 2cupA18 THR 88 HA -0.08 0.06 0.59 -0.75 4.39 4.20 2cupA18 THR 88 HB -0.28 -0.07 -0.06 -0.04 4.32 3.87 2cupA18 THR 88 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 2cupA18 VAL 89 H -0.15 0.25 0.22 -0.55 8.24 8.01 2cupA18 VAL 89 HA 0.21 0.34 1.14 -0.75 4.13 5.06 2cupA18 VAL 89 HB 0.05 -0.06 -0.23 -0.04 2.12 1.84 2cupA18 VAL 89 HG13 -0.05 0.06 0.05 -0.04 0.97 0.99 2cupA18 VAL 89 HG23 -0.04 -0.02 -0.39 -0.04 0.95 0.46 2cupA18 TRP 90 H 0.56 0.83 0.34 -0.55 7.97 9.16 2cupA18 TRP 90 HA -0.08 -0.08 0.99 -0.75 4.62 4.70 2cupA18 TRP 90 HB2 0.35 0.10 0.07 -0.04 3.23 3.71 2cupA18 TRP 90 HB3 0.04 -0.07 -0.01 -0.04 3.23 3.15 2cupA18 TRP 90 HD1 0.24 0.18 -0.01 -0.04 7.22 7.59 2cupA18 TRP 90 HE1 0.08 0.12 -0.09 -0.04 10.20 10.27 2cupA18 TRP 90 HE3 -0.12 -0.07 -0.05 -0.04 7.59 7.31 2cupA18 TRP 90 HZ2 -0.06 0.05 -0.06 -0.04 7.44 7.33 2cupA18 TRP 90 HZ3 -0.16 0.14 -0.28 -0.04 7.13 6.79 2cupA18 TRP 90 HH2 -0.12 0.08 -0.09 -0.04 7.19 7.01 2cupA18 HIS 91 H -0.01 0.02 0.22 -0.55 8.41 8.10 2cupA18 HIS 91 HA 0.10 0.17 0.48 -0.75 4.63 4.63 2cupA18 HIS 91 HB2 0.10 -0.10 0.23 -0.04 3.26 3.46 2cupA18 HIS 91 HB3 0.08 0.05 0.11 -0.04 3.20 3.40 2cupA18 HIS 91 HD2 0.04 0.15 0.01 -0.04 6.97 7.12 2cupA18 HIS 91 HE1 0.01 0.01 -0.08 -0.04 7.75 7.64 2cupA18 LYS 92 H 0.18 0.53 0.28 -0.55 8.42 8.86 2cupA18 LYS 92 HA 0.11 0.10 0.24 -0.75 4.32 4.02 2cupA18 LYS 92 HB2 0.08 -0.05 -0.26 -0.04 1.87 1.59 2cupA18 LYS 92 HB3 0.08 -0.01 -0.01 -0.04 1.79 1.81 2cupA18 LYS 92 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 2cupA18 LYS 92 HG3 0.05 0.06 -0.01 -0.04 1.46 1.51 2cupA18 LYS 92 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2cupA18 LYS 92 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2cupA18 LYS 92 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2cupA18 LYS 92 HE3 -0.00 0.05 0.03 -0.04 2.99 3.02 2cupA18 ASP 93 H 0.17 -0.17 -0.88 -0.55 8.40 6.97 2cupA18 ASP 93 HA 0.08 0.23 0.63 -0.75 4.63 4.82 2cupA18 ASP 93 HB2 0.05 0.02 -0.03 -0.04 2.71 2.72 2cupA18 ASP 93 HB3 0.07 -0.11 0.00 -0.04 2.70 2.62 2cupA18 CYS 94 H 0.23 -0.07 -0.05 -0.55 8.50 8.07 2cupA18 CYS 94 HA 0.14 0.10 0.39 -0.75 4.58 4.45 2cupA18 CYS 94 HB2 0.33 -0.07 0.18 -0.04 2.97 3.37 2cupA18 CYS 94 HB3 0.36 -0.02 0.03 -0.04 2.97 3.31 2cupA18 PHE 95 H 0.30 0.56 -0.38 -0.55 8.34 8.28 2cupA18 PHE 95 HA -0.13 0.01 0.51 -0.75 4.62 4.26 2cupA18 PHE 95 HB2 0.10 -0.08 -0.06 -0.04 3.15 3.07 2cupA18 PHE 95 HB3 0.00 0.08 0.06 -0.04 3.06 3.17 2cupA18 PHE 95 HD2 -0.09 0.02 -0.28 -0.04 7.28 6.89 2cupA18 PHE 95 HE2 -0.21 -0.00 -0.09 -0.04 7.38 7.04 2cupA18 PHE 95 HZ -0.37 -0.01 -0.05 -0.04 7.32 6.84 2cupA18 SER 96 H -0.02 0.28 0.08 -0.55 8.46 8.25 2cupA18 SER 96 HA 0.08 0.18 0.64 -0.75 4.49 4.64 2cupA18 SER 96 HB2 0.02 -0.01 0.03 -0.04 3.95 3.94 2cupA18 SER 96 HB3 0.03 0.10 0.02 -0.04 3.93 4.04 2cupA18 GLY 97 H -0.08 0.03 -0.01 -0.55 8.43 7.82 2cupA18 GLY 97 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 2cupA18 GLY 97 HA3 0.01 0.20 0.75 -0.51 4.01 4.46 2cupA18 PRO 98 HA -0.11 0.11 0.38 -0.51 4.44 4.31 2cupA18 PRO 98 HB2 -0.09 0.01 0.02 -0.04 2.28 2.18 2cupA18 PRO 98 HB3 -0.18 0.02 0.09 -0.04 2.02 1.91 2cupA18 PRO 98 HG2 -0.07 0.03 -0.03 -0.04 2.03 1.92 2cupA18 PRO 98 HG3 -0.15 0.04 0.03 -0.04 2.03 1.90 2cupA18 PRO 98 HD2 -0.03 0.12 0.16 -0.04 3.68 3.90 2cupA18 PRO 98 HD3 -0.26 0.10 0.12 -0.04 3.65 3.57 2cupA18 SER 99 H -0.04 -0.05 -0.70 -0.55 8.46 7.12 2cupA18 SER 99 HA -0.03 -0.10 0.30 -0.75 4.49 3.90 2cupA18 SER 99 HB2 -0.02 0.11 -0.03 -0.04 3.95 3.97 2cupA18 SER 99 HB3 -0.02 -0.00 0.02 -0.04 3.93 3.89 2cupA18 SER 100 H -0.02 -0.02 0.15 -0.55 8.46 8.02 2cupA18 SER 100 HA -0.02 0.01 0.37 -0.75 4.49 4.10 2cupA18 SER 100 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.97 2cupA18 SER 100 HB3 -0.01 0.00 -0.00 -0.04 3.93 3.88 2cupA18 GLY 101 H -0.01 0.04 0.10 -0.55 8.43 8.00 2cupA18 GLY 101 HA2 -0.01 -0.02 0.18 -0.51 4.01 3.65 2cupA18 GLY 101 HA3 -0.01 0.30 0.77 -0.51 4.01 4.56